5-cyclopropyl-4-ethyl-2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione

C17H26N6S+2 — CID 9232536

IUPAC5-cyclopropyl-4-ethyl-2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione
SMILESCCn1c(C2CC2)nn(C[NH+]2CCN(c3cccc[nH+]3)CC2)c1=S
InChIInChI=1S/C17H24N6S/c1-2-22-16(14-6-7-14)19-23(17(22)24)13-20-9-11-21(12-10-20)15-5-3-4-8-18-15/h3-5,8,14H,2,6-7,9-13H2,1H3/p+2
InChIKeyRQEGEZFRCSCDNY-UHFFFAOYSA-P
MW346.50 g/mol
LogP0.49
Rot. Bonds5

About 5-cyclopropyl-4-ethyl-2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione

5-cyclopropyl-4-ethyl-2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione (PubChem CID 9232536) has the molecular formula C17H26N6S+2 and a molecular weight of 346.50 g/mol. Its IUPAC name is 5-cyclopropyl-4-ethyl-2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-cyclopropyl-4-ethyl-2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione
PubChem CID9232536
Molecular FormulaC17H26N6S+2
Molecular Weight346.50 g/mol
Exact Mass346.19
IUPAC Name5-cyclopropyl-4-ethyl-2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione
SMILESCCn1c(C2CC2)nn(C[NH+]2CCN(c3cccc[nH+]3)CC2)c1=S
InChIInChI=1S/C17H24N6S/c1-2-22-16(14-6-7-14)19-23(17(22)24)13-20-9-11-21(12-10-20)15-5-3-4-8-18-15/h3-5,8,14H,2,6-7,9-13H2,1H3/p+2
InChIKeyRQEGEZFRCSCDNY-UHFFFAOYSA-P
XLogP0.49
TPSA44.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4,5,6-trimethyl-1-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-2-sulfanylidenepyridine-3-carbonitrile
CID 9169972
5-(2,4-dimethoxyphenyl)-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,3,4-oxadiazole-2-thione
CID 9243458
1-(3-chloro-2-methylphenyl)-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]imidazole-2-thione
CID 9243434
5-cyclopropyl-2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-ethyl-1,2,4-triazole-3-thione
CID 18093142
4,5-dicyclopropyl-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione
CID 9232328
1-propyl-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4,5-trione
CID 9232734
5-cyclopropyl-4-ethyl-2-[(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-1,2,4-triazole-3-thione
CID 18096421
4-ethyl-5-(2-methylphenyl)-2-[(4-methylpiperidin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione
CID 9193591
2-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione
CID 9280406
N-[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethyl]acetamide
CID 8616442
1-(3-phenylprop-2-ynyl)-4-pyridin-1-ium-2-ylpiperazin-1-ium
CID 6950624
4-ethyl-2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione
CID 2106143

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-4-ethyl-2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione?
The IUPAC name of 5-cyclopropyl-4-ethyl-2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione (CID 9232536) is 5-cyclopropyl-4-ethyl-2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-cyclopropyl-4-ethyl-2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione?
The canonical SMILES for 5-cyclopropyl-4-ethyl-2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione is CCn1c(C2CC2)nn(C[NH+]2CCN(c3cccc[nH+]3)CC2)c1=S.
What is the InChIKey of 5-cyclopropyl-4-ethyl-2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione?
The InChIKey is RQEGEZFRCSCDNY-UHFFFAOYSA-P. The full InChI is InChI=1S/C17H24N6S/c1-2-22-16(14-6-7-14)19-23(17(22)24)13-20-9-11-21(12-10-20)15-5-3-4-8-18-15/h3-5,8,14H,2,6-7,9-13H2,1H3/p+2.
What are the key properties of 5-cyclopropyl-4-ethyl-2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione?
5-cyclopropyl-4-ethyl-2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione has a molecular weight of 346.50 g/mol, XLogP of 0.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-4-ethyl-2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione is sourced from PubChem (CID 9232536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).